3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile

C18H15N3O4 — CID 54372867

IUPAC3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N3O4/c1-20(2)12-14(11-19)18(22)13-4-3-5-17(10-13)25-16-8-6-15(7-9-16)21(23)24/h3-10,12H,1-2H3
InChIKeyUULFFJYCCNHORU-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.54
Rot. Bonds6

About 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile

3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile (PubChem CID 54372867) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
PubChem CID54372867
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N3O4/c1-20(2)12-14(11-19)18(22)13-4-3-5-17(10-13)25-16-8-6-15(7-9-16)21(23)24/h3-10,12H,1-2H3
InChIKeyUULFFJYCCNHORU-UHFFFAOYSA-N
XLogP3.54
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
CID 3284313
3-(4-nitrophenoxy)benzoate
CID 3680439
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate
CID 85080138
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile (CID 54372867) is 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile?
The InChIKey is UULFFJYCCNHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-20(2)12-14(11-19)18(22)13-4-3-5-17(10-13)25-16-8-6-15(7-9-16)21(23)24/h3-10,12H,1-2H3.
What are the key properties of 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile?
3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile has a molecular weight of 337.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 54372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).